2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one

C14H9N3O4S — CID 3097374

IUPAC2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIInChI=1S/C14H9N3O4S/c15-14-16-13(18)12(22-14)7-10-4-5-11(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18)
InChIKeyZTDVAFBPHUYMFS-UHFFFAOYSA-N
MW315.31 g/mol
LogP2.78
Rot. Bonds3

About 2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 3097374) has the molecular formula C14H9N3O4S and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
PubChem CID3097374
Molecular FormulaC14H9N3O4S
Molecular Weight315.31 g/mol
Exact Mass315.03
IUPAC Name2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIInChI=1S/C14H9N3O4S/c15-14-16-13(18)12(22-14)7-10-4-5-11(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18)
InChIKeyZTDVAFBPHUYMFS-UHFFFAOYSA-N
XLogP2.78
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 2853806
(5Z)-2-amino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 2278274
(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1370166
3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 7453038
(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane
CID 144890918
(4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2234918
2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3780920
(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126111661
(2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577292
2-amino-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 2844140
2-(3,5-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135502522
5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135480912

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 3097374) is 2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1.
What is the InChIKey of 2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is ZTDVAFBPHUYMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4S/c15-14-16-13(18)12(22-14)7-10-4-5-11(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18).
What are the key properties of 2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 315.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3097374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).